1-[carbamoyl(sulfinato)amino]-1-ethoxypropane

C6H13N2O4S- — CID 174443785

IUPAC1-[carbamoyl(sulfinato)amino]-1-ethoxypropane
SMILESCCOC(CC)N(C(N)=O)S(=O)[O-]
InChIInChI=1S/C6H14N2O4S/c1-3-5(12-4-2)8(6(7)9)13(10)11/h5H,3-4H2,1-2H3,(H2,7,9)(H,10,11)/p-1
InChIKeyVVTUJSVTSLYWBV-UHFFFAOYSA-M
MW209.25 g/mol
LogP-0.07
Rot. Bonds5

About 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane

1-[carbamoyl(sulfinato)amino]-1-ethoxypropane (PubChem CID 174443785) has the molecular formula C6H13N2O4S- and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane.

Molecular Properties

Compound Name1-[carbamoyl(sulfinato)amino]-1-ethoxypropane
PubChem CID174443785
Molecular FormulaC6H13N2O4S-
Molecular Weight209.25 g/mol
Exact Mass209.06
IUPAC Name1-[carbamoyl(sulfinato)amino]-1-ethoxypropane
SMILESCCOC(CC)N(C(N)=O)S(=O)[O-]
InChIInChI=1S/C6H14N2O4S/c1-3-5(12-4-2)8(6(7)9)13(10)11/h5H,3-4H2,1-2H3,(H2,7,9)(H,10,11)/p-1
InChIKeyVVTUJSVTSLYWBV-UHFFFAOYSA-M
XLogP-0.07
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane?
The IUPAC name of 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane (CID 174443785) is 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane.
What is the SMILES notation for 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane?
The canonical SMILES for 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane is CCOC(CC)N(C(N)=O)S(=O)[O-].
What is the InChIKey of 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane?
The InChIKey is VVTUJSVTSLYWBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N2O4S/c1-3-5(12-4-2)8(6(7)9)13(10)11/h5H,3-4H2,1-2H3,(H2,7,9)(H,10,11)/p-1.
What are the key properties of 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane?
1-[carbamoyl(sulfinato)amino]-1-ethoxypropane has a molecular weight of 209.25 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carbamoyl(sulfinato)amino]-1-ethoxypropane is sourced from PubChem (CID 174443785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).